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CHEMDIV-ZINC04901188

 MMsINC code: MMs00962132
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(NCCCc1ccccc1)CCc1nc2cccnc2n1Cc1ccccc1
InChI:   InChI=1/C25H26N4O/c30-24(26-17-7-13-20-9-3-1-4-10-20)16-15-23-28-22-14-8-18-27-25(22)29(23)19-21-11-5-2-6-12-21/h1-6,8-12,14,18H,7,13,15-17,19H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -5.39789  SlogP: 4.42754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475869  Sterimol/B1: 2.97336  Sterimol/B2: 5.13078  Sterimol/B3: 5.34802
  Sterimol/B4: 6.72932  Sterimol/L: 20.2426 
 
 Surface and Volume Properties
  Accessible surface: 734.305  Positive charged surface: 476.906  Negative charged surface: 257.399  Volume: 409.5
  Hydrophobic surface: 651.511  Hydrophilic surface: 82.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.